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ASINEX-ZINC00098499

 MMsINC code: MMs00074459
Type: Ionized
Formula: C17H15N2O3S-
SMILES:   s1cc(c2c1N=CN(C(CC)C(=O)[O-])C2=O)-c1ccc(cc1)C
InChI:   InChI=1/C17H16N2O3S/c1-3-13(17(21)22)19-9-18-15-14(16(19)20)12(8-23-15)11-6-4-10(2)5-7-11/h4-9,13H,3H2,1-2H3,(H,21,22)/p-1/t13-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.4647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.384 g/mol  logS: -5.63232  SlogP: 2.36762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108911  Sterimol/B1: 2.20025  Sterimol/B2: 2.24959  Sterimol/B3: 6.33063
  Sterimol/B4: 8.05096  Sterimol/L: 14.9709 
 
 Surface and Volume Properties
  Accessible surface: 540.926  Positive charged surface: 279.579  Negative charged surface: 261.347  Volume: 299
  Hydrophobic surface: 394.21  Hydrophilic surface: 146.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00074458
ASINEX-ZINC00098499